GENERAL INFO

Title: 000258033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -761.485372763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3982 -1.6498 2.5673 8.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1385 -94.1209 -96.7645 -8.4514 -0.3478 4.0353

JOB |

Energies

Energy Value Units
SCF Done: -761.485353396 Eh
Zero-point correction 0.223688 Eh
Thermal correction to Energy 0.238447 Eh
Thermal correction to Enthalpy 0.239392 Eh
Thermal correction to Gibbs Free Energy 0.179523 Eh
Sum of electronic and zero-point Energies -761.261665 Eh
Sum of electronic and thermal Energies -761.246906 Eh
Sum of electronic and thermal Enthalpies -761.245962 Eh
Sum of electronic and thermal Free Energies -761.305831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6317 2.3277 0.6236 8.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7625 -98.5500 -92.0440 1.7855 9.0092 -1.2026

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